CID 501416

Chembl348076

Structural Information

Molecular Formula
C18H20N2O3
SMILES
CC(C)C1=C(N(C(=O)NC1=O)COCC#C)CC2=CC=CC=C2
InChI
InChI=1S/C18H20N2O3/c1-4-10-23-12-20-15(11-14-8-6-5-7-9-14)16(13(2)3)17(21)19-18(20)22/h1,5-9,13H,10-12H2,2-3H3,(H,19,21,22)
InChIKey
DVMQQOFSSHKVQE-UHFFFAOYSA-N
Compound name
6-benzyl-5-propan-2-yl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

312.1474 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.15468 172.6
[M+Na]+ 335.13662 182.7
[M-H]- 311.14012 172.9
[M+NH4]+ 330.18122 182.2
[M+K]+ 351.11056 176.0
[M+H-H2O]+ 295.14466 157.3
[M+HCOO]- 357.14560 185.6
[M+CH3COO]- 371.16125 211.0
[M+Na-2H]- 333.12207 172.8
[M]+ 312.14685 169.0
[M]- 312.14795 169.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe